methyl 2-ethoxy-4-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxybenzoate

C15H17F3O7S — CID 156504148

IUPACmethyl 2-ethoxy-4-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxybenzoate
SMILESCCOc1cc(OC2CC(OS(=O)(=O)C(F)(F)F)C2)ccc1C(=O)OC
InChIInChI=1S/C15H17F3O7S/c1-3-23-13-8-9(4-5-12(13)14(19)22-2)24-10-6-11(7-10)25-26(20,21)15(16,17)18/h4-5,8,10-11H,3,6-7H2,1-2H3
InChIKeyGAOGDCBMASECAW-UHFFFAOYSA-N
MW398.36 g/mol
LogP2.65
Rot. Bonds7

About methyl 2-ethoxy-4-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxybenzoate

methyl 2-ethoxy-4-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxybenzoate (PubChem CID 156504148) has the molecular formula C15H17F3O7S and a molecular weight of 398.36 g/mol. Its IUPAC name is methyl 2-ethoxy-4-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 2-ethoxy-4-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxybenzoate
PubChem CID156504148
Molecular FormulaC15H17F3O7S
Molecular Weight398.36 g/mol
Exact Mass398.06
IUPAC Namemethyl 2-ethoxy-4-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxybenzoate
SMILESCCOc1cc(OC2CC(OS(=O)(=O)C(F)(F)F)C2)ccc1C(=O)OC
InChIInChI=1S/C15H17F3O7S/c1-3-23-13-8-9(4-5-12(13)14(19)22-2)24-10-6-11(7-10)25-26(20,21)15(16,17)18/h4-5,8,10-11H,3,6-7H2,1-2H3
InChIKeyGAOGDCBMASECAW-UHFFFAOYSA-N
XLogP2.65
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

methyl 2-ethoxy-4-(2-methoxypropan-2-yl)benzoate
CID 67071349
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
methyl 2-propoxy-4-(trifluoromethoxy)benzoate
CID 162583007
methyl 2-ethoxy-4-morpholin-4-ylsulfonylbenzoate
CID 68873927
1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone
CID 83952962
methyl 2-ethoxy-4-[1-[2-(3-ethoxy-4-methoxycarbonylphenyl)-2-methylpropoxy]carbonyloxy-2-methylpropan-2-yl]benzoate
CID 90688610
methyl 2-(2-bromo-3,3,3-trifluoropropoxy)-4-methoxybenzoate
CID 64757113
2,4-diethoxybenzamide
CID 17145726
dimethyl 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]benzene-1,2-dicarboxylate
CID 134481349
methyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate
CID 155167999
2-ethoxy-5-(trifluoromethoxy)benzamide
CID 170997994
methyl 4-methoxy-2-(2-phenoxyethoxy)benzoate
CID 78766507

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-4-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxybenzoate?
The IUPAC name of methyl 2-ethoxy-4-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxybenzoate (CID 156504148) is methyl 2-ethoxy-4-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxybenzoate.
What is the SMILES notation for methyl 2-ethoxy-4-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxybenzoate?
The canonical SMILES for methyl 2-ethoxy-4-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxybenzoate is CCOc1cc(OC2CC(OS(=O)(=O)C(F)(F)F)C2)ccc1C(=O)OC.
What is the InChIKey of methyl 2-ethoxy-4-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxybenzoate?
The InChIKey is GAOGDCBMASECAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O7S/c1-3-23-13-8-9(4-5-12(13)14(19)22-2)24-10-6-11(7-10)25-26(20,21)15(16,17)18/h4-5,8,10-11H,3,6-7H2,1-2H3.
What are the key properties of methyl 2-ethoxy-4-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxybenzoate?
methyl 2-ethoxy-4-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxybenzoate has a molecular weight of 398.36 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-4-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxybenzoate is sourced from PubChem (CID 156504148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).